Chromatography is a technique widely used in the analysis of multi-component substances. In chromatography, a liquid or gas, of known or unknown composition, is injected into a chromatograph which generates a chromatogram in the form of a two dimensional graph in which absorptivity of the injected liquid, or conductivity of the injected gas or some other physical response is plotted against time. The absorptivity of the liquid or conductivity of the gas with respect to time as it passes through the chromatograph is indicative of the composition of the liquid or gaseous mixture.
Common uses of chromatography include quality control, in which manufactured substances are analyzed to verify the composition, and qualitative and quantitative analysis in which chromatograms derived from unknown substances are generated to analyze and determine the composition of the substance. In a quality control application, a chromatogram of a known and desired substance is generated and compared to the chromatogram of the manufactured substance. In qualitative and quantitative analysis applications, one or more chromatograms are generated of the unknown substance in an attempt to identify the components or quantify the amounts of each of the components of the substance.
In either of the above applications, the chromatogram(s) must be analyzed to determine similarities or differences with other chromatograms. Typically, such analysis requires analysis and comparison of the peaks, including the retention time, height and area of peaks between one chromatogram with those of another. In order to perform such a comparison, a method of identifying the peaks to be compared must be developed and optimized, and then a method to compare the peaks and other above identified aspects of the chromatograms must be developed. Principal Component Analysis (PCA) is one such technique and is referred to by G. Malmquist and R. Danielsson in a paper entitled "Alignment of Chromatographic Profiles for Principal Component Analysis: A Prerequisite for Fingerprinting Methods", Journal of Chromatography A, 687 (1994) 71-88. As described by Malmquist and Danielsson, retention times of selected peaks are used to align corresponding chromatograms. Once they are aligned, the absorbances are themselves compared. Another technique is described by J. P. Mason et al. in an article entitled "A Novel Algorithm for Chromatogram Matching in Qualitative Analysis", Journal of High Resolution (hromatography, v. 15, pp. 539-547 (August 1992) which describes an automated chromatographic matching technique which compares only peak heights, areas and retention times.
Chromatographic analysis must also take into account variability introduced by the chromatograph such as baseline drift, retention time wander and concentration change. Such variations of the chromatograph are manifested as variations in the chromatograms generated by the chromatograph and further complicate the analysis by requiring the analysis to take into account those several variations. In the above referenced paper by Malmquist and Danielsson, a technique is described for compensating for chromatographic variability in the context of enhancing chromatographic analysis by PCA.
Known techniques for chromatographic analysis such as described by Malmquist and Danielsson and Mason et al. typically require the steps described above of specifying a method of identifying peaks to be compared, specifying a method of comparing the various aspects of the peaks, and then actually performing the comparisons, while taking into account the effects of chromatographic variability. Although computerized techniques such as those described by Mason are helpful in performing such tasks, many known techniques continue to be time consuming, sometimes tedious and require the skills of highly trained personnel.
It is accordingly an object of the present invention to provide a computation devices or systems for chromatographic analysis which compensate for chromatographic variability and which perform chromatographic analysis without requiring the characterization of peaks or other chromatographic features as required by known techniques.